5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole

C23H18F2N4S — CID 175335064

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4n[nH]c(C#Cc5ccsc5)c4c3)c2)C1
InChIInChI=1S/C23H18F2N4S/c24-23(25)6-7-29(15-23)13-17-9-19(12-26-11-17)18-2-4-22-20(10-18)21(27-28-22)3-1-16-5-8-30-14-16/h2,4-5,8-12,14H,6-7,13,15H2,(H,27,28)
InChIKeyKHCRLYBGKQSNAI-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.93
Rot. Bonds3

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole (PubChem CID 175335064) has the molecular formula C23H18F2N4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole
PubChem CID175335064
Molecular FormulaC23H18F2N4S
Molecular Weight420.49 g/mol
Exact Mass420.12
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole
SMILESFC1(F)CCN(Cc2cncc(-c3ccc4n[nH]c(C#Cc5ccsc5)c4c3)c2)C1
InChIInChI=1S/C23H18F2N4S/c24-23(25)6-7-29(15-23)13-17-9-19(12-26-11-17)18-2-4-22-20(10-18)21(27-28-22)3-1-16-5-8-30-14-16/h2,4-5,8-12,14H,6-7,13,15H2,(H,27,28)
InChIKeyKHCRLYBGKQSNAI-UHFFFAOYSA-N
XLogP4.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]sulfanyl}pyridin-3-yl)-3-methyl-1H-indazole
CID 23647014
2-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-1,3-thiazole
CID 135559063
4-(3-(thiophen-2-yl)-1H-pyrazol-4-yl)quinoline
CID 11054978
US9624228, Example 321
CID 136952448
1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
CID 137116466
N-[5-[3-(2-thiophen-3-ylethynyl)-2H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 175335117
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole
CID 175335131
3-butyl-4-thiophen-3-yl-2H-pyrazolo[4,3-c]pyridine
CID 155543030
2-phenyl-4-(1H-pyrazol-5-yl)-8-thiophen-2-ylquinoline
CID 162662195
4-thiophen-3-yl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]pyridine
CID 71729718
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5-thiophen-2-yl-1H-indole
CID 9818612
3-[5-[1-[2-(1-benzothiophen-3-yl)ethyl]piperidin-4-yl]-1H-pyrazol-3-yl]pyridine
CID 22911463

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole (CID 175335064) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole is FC1(F)CCN(Cc2cncc(-c3ccc4n[nH]c(C#Cc5ccsc5)c4c3)c2)C1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole?
The InChIKey is KHCRLYBGKQSNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4S/c24-23(25)6-7-29(15-23)13-17-9-19(12-26-11-17)18-2-4-22-20(10-18)21(27-28-22)3-1-16-5-8-30-14-16/h2,4-5,8-12,14H,6-7,13,15H2,(H,27,28).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole has a molecular weight of 420.49 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(2-thiophen-3-ylethynyl)-2H-indazole is sourced from PubChem (CID 175335064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).